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[ CAS No. 16313-66-9 ] {[proInfo.proName]}

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Chemical Structure| 16313-66-9
Chemical Structure| 16313-66-9
Structure of 16313-66-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16313-66-9 ]

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Product Details of [ 16313-66-9 ]

CAS No. :16313-66-9 MDL No. :MFCD04037881
Formula : C7H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :LHAJKJQNMKXZSZ-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :5019271
Synonyms :

Calculated chemistry of [ 16313-66-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.64
TPSA : 69.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.6 mg/ml ; 0.00744 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 2.06 mg/ml ; 0.00956 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.701 mg/ml ; 0.00326 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 16313-66-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16313-66-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 16313-66-9 ]

[ 16313-66-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 943835-77-6 ]
  • [ 16313-66-9 ]
  • [ 1364406-09-6 ]
  • 2
  • [ 59046-72-9 ]
  • [ 16313-66-9 ]
  • 8-bromo-12-phenyl-6H-isoquinolino[2,1-a]quinazolin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With silver nitrate; In dimethyl sulfoxide; at 120℃; for 4h; General procedure: To a solution of 2-aminobenzamide 1 (0.24 mmol, 1 equiv) and 2-alkynylbenzaldehyde 2 (0.24 mmol, 1 equiv) in DMSO (4 mL) was added AgNO3 (8 mg, 20 mol%). The resulting mixture was then heated at 120 C for 4 h. After completion of the reaction, the mixture was extracted with EtOAc. The combined extracts were washed with brine, dried (Na2SO4), and evaporated. The crude product was purified by chromatography (silica gel, acetone/hexane 20:80) to afford the product.
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